2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid

C19H30O3 — CID 141318491

IUPAC2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC([C@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CC1
InChIInChI=1S/C19H30O3/c1-12(16(20)21)13-5-7-14(8-6-13)19(22)11-15-9-10-18(19,4)17(15,2)3/h13-15,22H,1,5-11H2,2-4H3,(H,20,21)/t13?,14?,15-,18-,19-/m1/s1
InChIKeyKQNJOTMUGXDZRL-XMMNMGKXSA-N
MW306.45 g/mol
LogP4.01
Rot. Bonds3

About 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid

2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid (PubChem CID 141318491) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid
PubChem CID141318491
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC([C@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CC1
InChIInChI=1S/C19H30O3/c1-12(16(20)21)13-5-7-14(8-6-13)19(22)11-15-9-10-18(19,4)17(15,2)3/h13-15,22H,1,5-11H2,2-4H3,(H,20,21)/t13?,14?,15-,18-,19-/m1/s1
InChIKeyKQNJOTMUGXDZRL-XMMNMGKXSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid (CID 141318491) is 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid is C=C(C(=O)O)C1CCC([C@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CC1.
What is the InChIKey of 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid?
The InChIKey is KQNJOTMUGXDZRL-XMMNMGKXSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(16(20)21)13-5-7-14(8-6-13)19(22)11-15-9-10-18(19,4)17(15,2)3/h13-15,22H,1,5-11H2,2-4H3,(H,20,21)/t13?,14?,15-,18-,19-/m1/s1.
What are the key properties of 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid?
2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid has a molecular weight of 306.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 141318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).