(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde

C20H30O3 — CID 162901512

IUPAC(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C=O)[C@H]1CC[C@@H](C=O)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-15(2)6-4-7-16(3)8-5-9-17(12-21)19-11-10-18(13-22)20(19)14-23/h6,8,12-14,17-20H,4-5,7,9-11H2,1-3H3/b16-8+/t17-,18+,19-,20-/m1/s1
InChIKeyHSCUXCZWEKXESM-ADYUUVJTSA-N
MW318.46 g/mol
LogP4.31
Rot. Bonds10

About (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde

(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde (PubChem CID 162901512) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde
PubChem CID162901512
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C=O)[C@H]1CC[C@@H](C=O)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-15(2)6-4-7-16(3)8-5-9-17(12-21)19-11-10-18(13-22)20(19)14-23/h6,8,12-14,17-20H,4-5,7,9-11H2,1-3H3/b16-8+/t17-,18+,19-,20-/m1/s1
InChIKeyHSCUXCZWEKXESM-ADYUUVJTSA-N
XLogP4.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
CID 175612
(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161274
6-Methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 6321043
(1R,2E,5E,9R)-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 21726358
(1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 9917092
rel-(1R,2R,5R)-2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 12255959
(4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal
CID 53359310
(3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 162846382
(1S,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 163189585

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde?
The IUPAC name of (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde (CID 162901512) is (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde?
The canonical SMILES for (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde is CC(C)=CCC/C(C)=C/CC[C@H](C=O)[C@H]1CC[C@@H](C=O)[C@H]1C=O.
What is the InChIKey of (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde?
The InChIKey is HSCUXCZWEKXESM-ADYUUVJTSA-N. The full InChI is InChI=1S/C20H30O3/c1-15(2)6-4-7-16(3)8-5-9-17(12-21)19-11-10-18(13-22)20(19)14-23/h6,8,12-14,17-20H,4-5,7,9-11H2,1-3H3/b16-8+/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde?
(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde is sourced from PubChem (CID 162901512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).