cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid

C30H38O4 — CID 158372256

IUPACcis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
SMILESO=C(O)/C1=C(\c2ccccc2)CCCCCC1.O=C(O)[C@H]1CCCCCC[C@H]1c1ccccc1
InChIInChI=1S/C15H20O2.C15H18O2/c2*16-15(17)14-11-7-2-1-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H,16,17);3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)/b;14-13-/t13-,14-;/m0./s1
InChIKeyGUTHFPTYXIARJZ-IHJOILOFSA-N
MW462.63 g/mol
LogP7.70
Rot. Bonds4

About cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid

cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid (PubChem CID 158372256) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
PubChem CID158372256
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namecis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
SMILESO=C(O)/C1=C(\c2ccccc2)CCCCCC1.O=C(O)[C@H]1CCCCCC[C@H]1c1ccccc1
InChIInChI=1S/C15H20O2.C15H18O2/c2*16-15(17)14-11-7-2-1-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H,16,17);3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)/b;14-13-/t13-,14-;/m0./s1
InChIKeyGUTHFPTYXIARJZ-IHJOILOFSA-N
XLogP7.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
2-[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]cyclohexane-1-carboxylic acid
CID 15342294
2-phenylcyclohexene-1,4-dicarboxylic acid
CID 66809404
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-pyridin-4-ylcyclopentene-1-carboxylic acid
CID 127020464
(6S,7R)-2,7-diphenylbicyclo[4.2.0]oct-1-ene
CID 102421677
(8aR,9S,10R,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 6359999
(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 7070925
1-(2-phenylcyclohexyl)but-2-yn-1-one
CID 170051138

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid (CID 158372256) is cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid is O=C(O)/C1=C(\c2ccccc2)CCCCCC1.O=C(O)[C@H]1CCCCCC[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid?
The InChIKey is GUTHFPTYXIARJZ-IHJOILOFSA-N. The full InChI is InChI=1S/C15H20O2.C15H18O2/c2*16-15(17)14-11-7-2-1-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H,16,17);3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)/b;14-13-/t13-,14-;/m0./s1.
What are the key properties of cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid?
cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid is sourced from PubChem (CID 158372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).