(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one

C20H32O — CID 14781244

IUPAC(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one
SMILESC=C(C)[C@@H]1/C=C(\C(C)C)CC/C(C)=C/CC[C@H](C)CC1=O
InChIInChI=1S/C20H32O/c1-14(2)18-11-10-16(5)8-7-9-17(6)12-20(21)19(13-18)15(3)4/h8,13-14,17,19H,3,7,9-12H2,1-2,4-6H3/b16-8+,18-13-/t17-,19-/m0/s1
InChIKeyZJQBKSBFISFIPH-MIARYXJYSA-N
MW288.48 g/mol
LogP5.88
Rot. Bonds2

About (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one

(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one (PubChem CID 14781244) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one.

Molecular Properties

Compound Name(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one
PubChem CID14781244
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one
SMILESC=C(C)[C@@H]1/C=C(\C(C)C)CC/C(C)=C/CC[C@H](C)CC1=O
InChIInChI=1S/C20H32O/c1-14(2)18-11-10-16(5)8-7-9-17(6)12-20(21)19(13-18)15(3)4/h8,13-14,17,19H,3,7,9-12H2,1-2,4-6H3/b16-8+,18-13-/t17-,19-/m0/s1
InChIKeyZJQBKSBFISFIPH-MIARYXJYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 6987
Tetrahydro-pseudo-ionone
CID 102604
Piperitone, L-
CID 107561
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone
CID 6437428
Nerone
CID 35785
(+)-Piperitone
CID 61362
4-Acetyl-1-methylcyclohexene
CID 93019
Dihydro-alpha-ionone
CID 35821
5-Isopropyl-8-methylnona-6,8-dien-2-one, (R-(E))-
CID 16058296
2-(3-Methyl-2-butenyl)cyclopentanone
CID 102835
2-(2-(4-Methylcyclohex-3-en-1-yl)propyl)cyclopentan-1-one
CID 175661

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one?
The IUPAC name of (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one (CID 14781244) is (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one.
What is the SMILES notation for (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one?
The canonical SMILES for (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one is C=C(C)[C@@H]1/C=C(\C(C)C)CC/C(C)=C/CC[C@H](C)CC1=O.
What is the InChIKey of (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one?
The InChIKey is ZJQBKSBFISFIPH-MIARYXJYSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)18-11-10-16(5)8-7-9-17(6)12-20(21)19(13-18)15(3)4/h8,13-14,17,19H,3,7,9-12H2,1-2,4-6H3/b16-8+,18-13-/t17-,19-/m0/s1.
What are the key properties of (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one?
(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one has a molecular weight of 288.48 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one is sourced from PubChem (CID 14781244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).