6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

C16H26O5 — CID 139586201

IUPAC6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](OC=O)C1
InChIInChI=1S/C16H26O5/c1-11(5-4-6-12(2)15(18)19)13-7-8-16(3,20)14(9-13)21-10-17/h5,10,12-14,20H,4,6-9H2,1-3H3,(H,18,19)/t12?,13-,14-,16+/m0/s1
InChIKeyLVQWRRKTHOPOBM-UQZKSWFMSA-N
MW298.38 g/mol
LogP2.53
Rot. Bonds7

About 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (PubChem CID 139586201) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
PubChem CID139586201
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](OC=O)C1
InChIInChI=1S/C16H26O5/c1-11(5-4-6-12(2)15(18)19)13-7-8-16(3,20)14(9-13)21-10-17/h5,10,12-14,20H,4,6-9H2,1-3H3,(H,18,19)/t12?,13-,14-,16+/m0/s1
InChIKeyLVQWRRKTHOPOBM-UQZKSWFMSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The IUPAC name of 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (CID 139586201) is 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.
What is the SMILES notation for 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The canonical SMILES for 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is CC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](OC=O)C1.
What is the InChIKey of 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The InChIKey is LVQWRRKTHOPOBM-UQZKSWFMSA-N. The full InChI is InChI=1S/C16H26O5/c1-11(5-4-6-12(2)15(18)19)13-7-8-16(3,20)14(9-13)21-10-17/h5,10,12-14,20H,4,6-9H2,1-3H3,(H,18,19)/t12?,13-,14-,16+/m0/s1.
What are the key properties of 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is sourced from PubChem (CID 139586201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).