(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid

C27H40N2O4 — CID 143654681

IUPAC(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(=O)OC(C)/C(CC)=N/C(CC(=C)CN(C)C)=C(/C=C\C)C(C)C(=O)O
InChIInChI=1S/C27H40N2O4/c1-10-14-16-22(12-3)27(32)33-21(7)24(13-4)28-25(17-19(5)18-29(8)9)23(15-11-2)20(6)26(30)31/h10-12,14-16,20-21H,1,5,13,17-18H2,2-4,6-9H3,(H,30,31)/b15-11-,16-14-,22-12+,25-23-,28-24+
InChIKeyZLLFEHAENKVVBN-MSJLNRQBSA-N
MW456.63 g/mol
LogP5.52
Rot. Bonds14

About (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid

(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid (PubChem CID 143654681) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid.

Molecular Properties

Compound Name(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid
PubChem CID143654681
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(=O)OC(C)/C(CC)=N/C(CC(=C)CN(C)C)=C(/C=C\C)C(C)C(=O)O
InChIInChI=1S/C27H40N2O4/c1-10-14-16-22(12-3)27(32)33-21(7)24(13-4)28-25(17-19(5)18-29(8)9)23(15-11-2)20(6)26(30)31/h10-12,14-16,20-21H,1,5,13,17-18H2,2-4,6-9H3,(H,30,31)/b15-11-,16-14-,22-12+,25-23-,28-24+
InChIKeyZLLFEHAENKVVBN-MSJLNRQBSA-N
XLogP5.52
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid with MolForge

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Related Compounds

(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
CID 146383093
(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
CID 146383095
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
CID 145170354
2-methylprop-2-enoyl 2-methylidenehexa-3,5-dienoate
CID 174764747
2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
CID 155380132
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
(3Z,5E,6E,8Z)-6-ethyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 177369316
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
(3Z,5Z,7Z)-6-propan-2-yl-5-prop-1-en-2-ylnona-1,3,5,7-tetraene
CID 145184393

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid?
The IUPAC name of (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid (CID 143654681) is (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid.
What is the SMILES notation for (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid?
The canonical SMILES for (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid is C=C/C=C\C(=C/C)C(=O)OC(C)/C(CC)=N/C(CC(=C)CN(C)C)=C(/C=C\C)C(C)C(=O)O.
What is the InChIKey of (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid?
The InChIKey is ZLLFEHAENKVVBN-MSJLNRQBSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-10-14-16-22(12-3)27(32)33-21(7)24(13-4)28-25(17-19(5)18-29(8)9)23(15-11-2)20(6)26(30)31/h10-12,14-16,20-21H,1,5,13,17-18H2,2-4,6-9H3,(H,30,31)/b15-11-,16-14-,22-12+,25-23-,28-24+.
What are the key properties of (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid?
(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid has a molecular weight of 456.63 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid is sourced from PubChem (CID 143654681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).