4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde

C15H22O — CID 91753507

IUPAC4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@H](C)C1=CC=C(C=O)CC1
InChIInChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyIAYOZXCTYXYCHP-ZDUSSCGKSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds5

About 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde

4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 91753507) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID91753507
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@H](C)C1=CC=C(C=O)CC1
InChIInChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyIAYOZXCTYXYCHP-ZDUSSCGKSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde (CID 91753507) is 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CCC[C@H](C)C1=CC=C(C=O)CC1.
What is the InChIKey of 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is IAYOZXCTYXYCHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde?
4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 91753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).