trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate

C13H22O3 — CID 10489437

IUPACtrans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h8,10-12,14H,3,5-7H2,1-2,4H3/t10-,11-,12-/m0/s1
InChIKeySIIDXWPAXRJHFI-SRVKXCTJSA-N
MW226.32 g/mol
LogP2.15
Rot. Bonds3

About trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate (PubChem CID 10489437) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
PubChem CID10489437
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametrans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h8,10-12,14H,3,5-7H2,1-2,4H3/t10-,11-,12-/m0/s1
InChIKeySIIDXWPAXRJHFI-SRVKXCTJSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate (CID 10489437) is trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate is C=C1CC[C@H](C(=O)OC)C[C@@H]1[C@@H](O)C(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is SIIDXWPAXRJHFI-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h8,10-12,14H,3,5-7H2,1-2,4H3/t10-,11-,12-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10489437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).