(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde

C20H30O4 — CID 88722982

IUPAC(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
SMILESCC(C)=CCC(=O)C(C)CCC[C@]1(C)OC/C(=C/C=O)CCC1=O
InChIInChI=1S/C20H30O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16H,5-6,8-10,12,14H2,1-4H3/b17-11+/t16?,20-/m0/s1
InChIKeyVAIFFUAKSKODCF-NHIGHJRZSA-N
MW334.46 g/mol
LogP3.98
Rot. Bonds8

About (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde

(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde (PubChem CID 88722982) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
PubChem CID88722982
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
SMILESCC(C)=CCC(=O)C(C)CCC[C@]1(C)OC/C(=C/C=O)CCC1=O
InChIInChI=1S/C20H30O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16H,5-6,8-10,12,14H2,1-4H3/b17-11+/t16?,20-/m0/s1
InChIKeyVAIFFUAKSKODCF-NHIGHJRZSA-N
XLogP3.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde (CID 88722982) is (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde is CC(C)=CCC(=O)C(C)CCC[C@]1(C)OC/C(=C/C=O)CCC1=O.
What is the InChIKey of (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
The InChIKey is VAIFFUAKSKODCF-NHIGHJRZSA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16H,5-6,8-10,12,14H2,1-4H3/b17-11+/t16?,20-/m0/s1.
What are the key properties of (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde has a molecular weight of 334.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde is sourced from PubChem (CID 88722982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).