(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal

C12H18O — CID 15408871

IUPAC(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal
SMILESC=C1C=C[C@H]([C@@H](C)CCC=O)CC1
InChIInChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,7,9,11-12H,1,3-4,6,8H2,2H3/t11-,12-/m0/s1
InChIKeyVMDLXWCVRBUGSB-RYUDHWBXSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds4

About (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal

(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal (PubChem CID 15408871) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal.

Molecular Properties

Compound Name(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal
PubChem CID15408871
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal
SMILESC=C1C=C[C@H]([C@@H](C)CCC=O)CC1
InChIInChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,7,9,11-12H,1,3-4,6,8H2,2H3/t11-,12-/m0/s1
InChIKeyVMDLXWCVRBUGSB-RYUDHWBXSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487
(3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 102426665
(6S)-3-methylidene-6-propan-2-ylcyclohexene;(6R)-3-methylidene-6-propan-2-ylcyclohexene
CID 76969298
(1S,5Z,7R)-4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-ol
CID 98177931
(1E,5Z,10S)-3,7-dimethylidene-10-propan-2-ylcyclodeca-1,5-diene
CID 165345238
[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101018262
4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
CID 123181960
(1E,6E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
CID 6436582
(4S)-7-methylidene-4-propan-2-ylcyclodec-5-en-1-ol
CID 57074679
(1E,6E,10S)-3-methylidene-10-propan-2-ylcyclodeca-1,6-diene
CID 163075641
(1E,5E,10E,12R)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene
CID 177497570
[(5E,7S)-4-methylidene-10-oxo-7-propan-2-ylcyclodec-5-en-1-yl]-phenyltin
CID 88606811

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal?
The IUPAC name of (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal (CID 15408871) is (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal.
What is the SMILES notation for (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal?
The canonical SMILES for (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal is C=C1C=C[C@H]([C@@H](C)CCC=O)CC1.
What is the InChIKey of (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal?
The InChIKey is VMDLXWCVRBUGSB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,7,9,11-12H,1,3-4,6,8H2,2H3/t11-,12-/m0/s1.
What are the key properties of (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal?
(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal has a molecular weight of 178.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal is sourced from PubChem (CID 15408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).