(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid

C27H30O3 — CID 142023980

IUPAC(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid
SMILESC=c1cccc/c1=C/C=C(\C)CCc1cccc(OCC(/C=C\C)=C(/C)C(=O)O)c1
InChIInChI=1S/C27H30O3/c1-5-9-25(22(4)27(28)29)19-30-26-13-8-11-23(18-26)16-14-20(2)15-17-24-12-7-6-10-21(24)3/h5-13,15,17-18H,3,14,16,19H2,1-2,4H3,(H,28,29)/b9-5-,20-15+,24-17-,25-22-
InChIKeyPBLWWOWPTYGIMI-BGGFQCKYSA-N
MW402.53 g/mol
LogP4.81
Rot. Bonds9

About (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid

(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid (PubChem CID 142023980) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid
PubChem CID142023980
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid
SMILESC=c1cccc/c1=C/C=C(\C)CCc1cccc(OCC(/C=C\C)=C(/C)C(=O)O)c1
InChIInChI=1S/C27H30O3/c1-5-9-25(22(4)27(28)29)19-30-26-13-8-11-23(18-26)16-14-20(2)15-17-24-12-7-6-10-21(24)3/h5-13,15,17-18H,3,14,16,19H2,1-2,4H3,(H,28,29)/b9-5-,20-15+,24-17-,25-22-
InChIKeyPBLWWOWPTYGIMI-BGGFQCKYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid with MolForge

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Related Compounds

ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone
CID 142024004
(6Z)-5-methylidene-6-[(Z)-3-methylpent-2-enylidene]cyclohexa-1,3-diene
CID 143026657
2-[3-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
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2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-oxo-4-(3-phenoxyphenyl)butanoic acid
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N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
N'-[2-(3-methoxyphenoxy)acetyl]-3-phenylpropanehydrazide
CID 3128415
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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid (CID 142023980) is (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid is C=c1cccc/c1=C/C=C(\C)CCc1cccc(OCC(/C=C\C)=C(/C)C(=O)O)c1.
What is the InChIKey of (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid?
The InChIKey is PBLWWOWPTYGIMI-BGGFQCKYSA-N. The full InChI is InChI=1S/C27H30O3/c1-5-9-25(22(4)27(28)29)19-30-26-13-8-11-23(18-26)16-14-20(2)15-17-24-12-7-6-10-21(24)3/h5-13,15,17-18H,3,14,16,19H2,1-2,4H3,(H,28,29)/b9-5-,20-15+,24-17-,25-22-.
What are the key properties of (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid?
(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid has a molecular weight of 402.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 142023980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).