(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid

C17H26O2 — CID 18503907

IUPAC(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C\C(=O)O
InChIInChI=1S/C17H26O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,18,19)/b8-7-/t11-,12+,13-,15+,17-/m1/s1
InChIKeyGJJHTBCLJPYCHX-BPGUSJOJSA-N
MW262.39 g/mol
LogP4.12
Rot. Bonds2

About (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid

(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid (PubChem CID 18503907) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid
PubChem CID18503907
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C\C(=O)O
InChIInChI=1S/C17H26O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,18,19)/b8-7-/t11-,12+,13-,15+,17-/m1/s1
InChIKeyGJJHTBCLJPYCHX-BPGUSJOJSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid with MolForge

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Related Compounds

beta-Santalic acid
CID 131752692
(E)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid
CID 18523708
(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enoic acid
CID 11673107
2-Pentenoic acid, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-
CID 73049887
(E)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-enoic acid
CID 14059046
2-Methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 54143280
3-(3,3-Dimethylbicyclo[2.2.1]heptan-2-yl)prop-2-enoic acid
CID 53425084
Camphenylidenessigsaure
CID 129645728
(1alpha,2alpha,(E),4alpha)-3-(3,3-Dimethylbicyclo(2.2.1)hept-2-yl)acrylic acid
CID 6455394
exo-3-(3,3-Dimethylbicyclo(2.2.1)hept-2-yl)acrylic acid
CID 6455671
2-Propenoic acid, 3-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)-, exo-
CID 57358470
Prop-2-enoic acid;tricyclo[5.2.1.02,6]dec-3-ene
CID 156614061

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid (CID 18503907) is (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid is CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C\C(=O)O.
What is the InChIKey of (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid?
The InChIKey is GJJHTBCLJPYCHX-BPGUSJOJSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,18,19)/b8-7-/t11-,12+,13-,15+,17-/m1/s1.
What are the key properties of (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid?
(Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-enoic acid is sourced from PubChem (CID 18503907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).