(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C16H26O3 — CID 70360504

IUPAC(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESC[C@H](O)[C@@H]1[C@@H]2CC[C@H](C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C16H26O3/c1-11(17)16-13-9-8-12(10-13)14(16)6-4-2-3-5-7-15(18)19/h2,4,11-14,16-17H,3,5-10H2,1H3,(H,18,19)/b4-2+/t11-,12+,13+,14-,16+/m0/s1
InChIKeyDVJHDTQJKVCIRQ-YOVBVARBSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds7

About (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70360504) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70360504
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESC[C@H](O)[C@@H]1[C@@H]2CC[C@H](C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C16H26O3/c1-11(17)16-13-9-8-12(10-13)14(16)6-4-2-3-5-7-15(18)19/h2,4,11-14,16-17H,3,5-10H2,1H3,(H,18,19)/b4-2+/t11-,12+,13+,14-,16+/m0/s1
InChIKeyDVJHDTQJKVCIRQ-YOVBVARBSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479446
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408641
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264
(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428411

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70360504) is (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is C[C@H](O)[C@@H]1[C@@H]2CC[C@H](C2)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is DVJHDTQJKVCIRQ-YOVBVARBSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(17)16-13-9-8-12(10-13)14(16)6-4-2-3-5-7-15(18)19/h2,4,11-14,16-17H,3,5-10H2,1H3,(H,18,19)/b4-2+/t11-,12+,13+,14-,16+/m0/s1.
What are the key properties of (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).