5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde

C20H32O2 — CID 162880193

IUPAC5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=CC(C)(O)CCC1=C(C)CCC2C(C)(C=O)CCCC12C
InChIInChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3
InChIKeyQXSIOZLWDLOGDE-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.83
Rot. Bonds5

About 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde

5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 162880193) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID162880193
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=CC(C)(O)CCC1=C(C)CCC2C(C)(C=O)CCCC12C
InChIInChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3
InChIKeyQXSIOZLWDLOGDE-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
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

13-Hydroxy-7,14-labdadien-6-one
CID 23757252
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
Nardosinanol C
CID 44448174
(13R)-13-Hydroxy-1(10),14-Ent-Halimadien-18-Oic Acid
CID 637420
(4aR,7R,8S,8aR)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10542571
2-Oxokolavelool
CID 5317100
(4aR,7R,8R)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 73357084
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
Eutyscoparin D
CID 164614410
Eutyscoparin C
CID 164628195
6-hydroxy-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 3815687
(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 101412319

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 162880193) is 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde is C=CC(C)(O)CCC1=C(C)CCC2C(C)(C=O)CCCC12C.
What is the InChIKey of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is QXSIOZLWDLOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3.
What are the key properties of 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 162880193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).