(E,4S)-1,1-dimethoxyundec-2-en-4-ol

C13H26O3 — CID 10585572

IUPAC(E,4S)-1,1-dimethoxyundec-2-en-4-ol
SMILESCCCCCCC[C@H](O)/C=C/C(OC)OC
InChIInChI=1S/C13H26O3/c1-4-5-6-7-8-9-12(14)10-11-13(15-2)16-3/h10-14H,4-9H2,1-3H3/b11-10+/t12-/m0/s1
InChIKeyXXVUXGXVPVECBZ-IIANPFDCSA-N
MW230.35 g/mol
LogP2.88
Rot. Bonds10

About (E,4S)-1,1-dimethoxyundec-2-en-4-ol

(E,4S)-1,1-dimethoxyundec-2-en-4-ol (PubChem CID 10585572) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (E,4S)-1,1-dimethoxyundec-2-en-4-ol.

Molecular Properties

Compound Name(E,4S)-1,1-dimethoxyundec-2-en-4-ol
PubChem CID10585572
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(E,4S)-1,1-dimethoxyundec-2-en-4-ol
SMILESCCCCCCC[C@H](O)/C=C/C(OC)OC
InChIInChI=1S/C13H26O3/c1-4-5-6-7-8-9-12(14)10-11-13(15-2)16-3/h10-14H,4-9H2,1-3H3/b11-10+/t12-/m0/s1
InChIKeyXXVUXGXVPVECBZ-IIANPFDCSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxynon-2-en-4-ol
CID 57319218
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
(Z)-undec-2-en-4-ol
CID 14320443
icosa-7,15-diene-6,9-diol
CID 57175111
octadec-3-en-5-ol
CID 144649733
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
henicos-7-en-6-ol
CID 91409967
(E)-1-(methoxymethoxy)oct-1-en-3-ol
CID 11745383
(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol
CID 89264721

Frequently Asked Questions

What is the IUPAC name of (E,4S)-1,1-dimethoxyundec-2-en-4-ol?
The IUPAC name of (E,4S)-1,1-dimethoxyundec-2-en-4-ol (CID 10585572) is (E,4S)-1,1-dimethoxyundec-2-en-4-ol.
What is the SMILES notation for (E,4S)-1,1-dimethoxyundec-2-en-4-ol?
The canonical SMILES for (E,4S)-1,1-dimethoxyundec-2-en-4-ol is CCCCCCC[C@H](O)/C=C/C(OC)OC.
What is the InChIKey of (E,4S)-1,1-dimethoxyundec-2-en-4-ol?
The InChIKey is XXVUXGXVPVECBZ-IIANPFDCSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-5-6-7-8-9-12(14)10-11-13(15-2)16-3/h10-14H,4-9H2,1-3H3/b11-10+/t12-/m0/s1.
What are the key properties of (E,4S)-1,1-dimethoxyundec-2-en-4-ol?
(E,4S)-1,1-dimethoxyundec-2-en-4-ol has a molecular weight of 230.35 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1,1-dimethoxyundec-2-en-4-ol is sourced from PubChem (CID 10585572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).