4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal

C19H34O2 — CID 14239427

IUPAC4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal
SMILESCC(C=O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H34O2/c1-14(13-20)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)21/h13-16,21H,6-12H2,1-5H3
InChIKeyCIQPBPNWKBYBBW-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.60
Rot. Bonds4

About 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal

4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal (PubChem CID 14239427) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal.

Molecular Properties

Compound Name4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal
PubChem CID14239427
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal
SMILESCC(C=O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H34O2/c1-14(13-20)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)21/h13-16,21H,6-12H2,1-5H3
InChIKeyCIQPBPNWKBYBBW-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Labdanolic acid
CID 23844029
Labdanic Acid Methyl Ester
CID 7057547
Labdanic Acid
CID 11186394
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propan-2-one
CID 9971609
Diaporol D
CID 15098673
5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 3430304
2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 14845520
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 101321336
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
CID 10378845
(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 11868539
(1R,4aS,4bR,7S,8aS,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carbaldehyde
CID 21577154
(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 122182594

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal?
The IUPAC name of 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal (CID 14239427) is 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal.
What is the SMILES notation for 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal?
The canonical SMILES for 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal is CC(C=O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C.
What is the InChIKey of 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal?
The InChIKey is CIQPBPNWKBYBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-14(13-20)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)21/h13-16,21H,6-12H2,1-5H3.
What are the key properties of 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal?
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal has a molecular weight of 294.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal is sourced from PubChem (CID 14239427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).