(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

C20H32O — CID 53359310

IUPAC(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
SMILESC=C(C)[C@H]1CC[C@]2(C)CC([C@H](C)CCC=O)=C(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1
InChIKeyKIYQGIHXABMIHF-WSTLGDPDSA-N
MW288.48 g/mol
LogP5.71
Rot. Bonds5

About (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

(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 (PubChem CID 53359310) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53359310
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(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
SMILESC=C(C)[C@H]1CC[C@]2(C)CC([C@H](C)CCC=O)=C(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1
InChIKeyKIYQGIHXABMIHF-WSTLGDPDSA-N
XLogP5.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.71
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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Related Compounds

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1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
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(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 155555632
Tremulenedial
CID 10243134
1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone
CID 10924207
1-(5,9a-Dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone
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(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
CID 102445552
2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde
CID 162849516
(1R,2S,3R)-3-[(2S,5E)-6,10-dimethyl-1-oxoundeca-5,9-dien-2-yl]cyclopentane-1,2-dicarbaldehyde
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(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
CID 162906642
(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
CID 162981325

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1CC[C@]2(C)CC([C@H](C)CCC=O)=C(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is KIYQGIHXABMIHF-WSTLGDPDSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 288.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53359310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).