4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal

C25H42O3 — CID 170968615

IUPAC4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal
SMILESC=C(C)CCC(CCOC(CCC=O)OCC(CCC(=C)C)C(=C)C)C(=C)C
InChIInChI=1S/C25H42O3/c1-19(2)11-13-23(21(5)6)15-17-27-25(10-9-16-26)28-18-24(22(7)8)14-12-20(3)4/h16,23-25H,1,3,5,7,9-15,17-18H2,2,4,6,8H3
InChIKeyMETXITCRHKEXBR-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.81
Rot. Bonds18

About 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal

4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal (PubChem CID 170968615) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal.

Molecular Properties

Compound Name4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal
PubChem CID170968615
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal
SMILESC=C(C)CCC(CCOC(CCC=O)OCC(CCC(=C)C)C(=C)C)C(=C)C
InChIInChI=1S/C25H42O3/c1-19(2)11-13-23(21(5)6)15-17-27-25(10-9-16-26)28-18-24(22(7)8)14-12-20(3)4/h16,23-25H,1,3,5,7,9-15,17-18H2,2,4,6,8H3
InChIKeyMETXITCRHKEXBR-UHFFFAOYSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,8R)-2,8-dimethyl-5-prop-1-en-2-yldeca-1,9-diene
CID 162828118
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
6-methyl-3-prop-1-en-2-ylhept-6-enoic acid
CID 175242671
4,10-dimethyl-7-prop-1-en-2-ylundeca-4,10-dienoic acid
CID 175242680
(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
CID 122408291
2,7-dimethyl-5-prop-1-en-2-ylnona-1,8-diene
CID 572166
(3Z,6R)-3,9-dimethyl-6-prop-1-en-2-yldeca-3,9-dien-1-ol
CID 87224782
[6-methyl-5-(2-oxoethyl)hept-6-en-2-ylidene]-oxidooxidanium
CID 102261957
2-methylpropyl 2,5-dimethylhex-5-enoate
CID 162502138
5-methyl-7-propan-2-yloxyhept-4-enal
CID 54043294
(4E)-8-methyl-4-prop-2-enylnona-4,8-dienal
CID 100952255
6,6-dioctoxyhexanal
CID 155246077

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal?
The IUPAC name of 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal (CID 170968615) is 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal.
What is the SMILES notation for 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal?
The canonical SMILES for 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal is C=C(C)CCC(CCOC(CCC=O)OCC(CCC(=C)C)C(=C)C)C(=C)C.
What is the InChIKey of 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal?
The InChIKey is METXITCRHKEXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-19(2)11-13-23(21(5)6)15-17-27-25(10-9-16-26)28-18-24(22(7)8)14-12-20(3)4/h16,23-25H,1,3,5,7,9-15,17-18H2,2,4,6,8H3.
What are the key properties of 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal?
4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal has a molecular weight of 390.61 g/mol, XLogP of 6.81, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-prop-1-en-2-ylhept-6-enoxy)-4-(5-methyl-2-prop-1-en-2-ylhex-5-enoxy)butanal is sourced from PubChem (CID 170968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).