2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

C15H24O4 — CID 44715772

IUPAC2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C15H24O4/c1-9(13(17)18)10-7-11-14(2,12(16)8-10)5-4-6-15(11,3)19/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyMQVIVQPBSOYUPI-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.96
Rot. Bonds2

About 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 44715772) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID44715772
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C15H24O4/c1-9(13(17)18)10-7-11-14(2,12(16)8-10)5-4-6-15(11,3)19/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyMQVIVQPBSOYUPI-UHFFFAOYSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid
CID 496073
Ilicic Acid
CID 11876195
2-(7-Hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 14191232
2-Naphthaleneacetic acid, decahydro-1-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (1S-(1alpha,2beta,4abeta,8aalpha))-
CID 38357975
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14527143
2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 6452036
(3S,3aR,4aR,7S,8aR,9aR)-4a,7-dihydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 53323206
Viscic acid
CID 23815386
2-[4a-Methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 51136452
2-(7,8-Dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 57509456
2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162854248
5beta-Hydroxyilicic acid
CID 10084402

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid (CID 44715772) is 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1.
What is the InChIKey of 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is MQVIVQPBSOYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(13(17)18)10-7-11-14(2,12(16)8-10)5-4-6-15(11,3)19/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18).
What are the key properties of 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 268.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 44715772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).