(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

C20H30O2 — CID 163189585

IUPAC(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CCC=C(C=O)[C@H]1C=O
InChIInChI=1S/C20H30O2/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-21)20(19)14-22/h7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-4H3/t17-,19+,20-/m1/s1
InChIKeyFFNRZJMOPKJSEP-YZGWKJHDSA-N
MW302.46 g/mol
LogP5.06
Rot. Bonds6

About (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde (PubChem CID 163189585) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
PubChem CID163189585
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CCC=C(C=O)[C@H]1C=O
InChIInChI=1S/C20H30O2/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-21)20(19)14-22/h7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-4H3/t17-,19+,20-/m1/s1
InChIKeyFFNRZJMOPKJSEP-YZGWKJHDSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 98403
Phellandral
CID 89488
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923
3-[(4R)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal
CID 86680876
Phellandral, (S)-
CID 11842593
(-)-Sacculatal
CID 14285716
gamma-Curcumen-15-al
CID 91753507
14-Oxy-alpha-muurolene
CID 91746681
(+)-Sinularial A
CID 11822265
Phellandral, (R)-
CID 12305140
beta,4-Dimethyl-alpha-methylenecyclohex-3-ene-1-propan-1-al
CID 15875413
(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
CID 164620992

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The IUPAC name of (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde (CID 163189585) is (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde.
What is the SMILES notation for (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The canonical SMILES for (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde is CC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CCC=C(C=O)[C@H]1C=O.
What is the InChIKey of (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The InChIKey is FFNRZJMOPKJSEP-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-21)20(19)14-22/h7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-4H3/t17-,19+,20-/m1/s1.
What are the key properties of (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde is sourced from PubChem (CID 163189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).