hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol

C15H26O — CID 161073978

IUPAChepta-1,6-diene;2-methylhepta-1,6-dien-3-ol
SMILESC=CCCC(O)C(=C)C.C=CCCCC=C
InChIInChI=1S/C8H14O.C7H12/c1-4-5-6-8(9)7(2)3;1-3-5-7-6-4-2/h4,8-9H,1-2,5-6H2,3H3;3-4H,1-2,5-7H2
InChIKeyUFAFTOJVUOYGKN-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.42
Rot. Bonds8

About hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol

hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol (PubChem CID 161073978) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol.

Molecular Properties

Compound Namehepta-1,6-diene;2-methylhepta-1,6-dien-3-ol
PubChem CID161073978
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Namehepta-1,6-diene;2-methylhepta-1,6-dien-3-ol
SMILESC=CCCC(O)C(=C)C.C=CCCCC=C
InChIInChI=1S/C8H14O.C7H12/c1-4-5-6-8(9)7(2)3;1-3-5-7-6-4-2/h4,8-9H,1-2,5-6H2,3H3;3-4H,1-2,5-7H2
InChIKeyUFAFTOJVUOYGKN-UHFFFAOYSA-N
XLogP4.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-methylideneocta-1,7-dien-3-ol
CID 534462
3-(bromomethyl)-2-methylhepta-1,6-diene
CID 15714449
2,6-dimethylhept-1-en-3-ol
CID 13208265
2-acetylhept-6-enoic acid
CID 14867645
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
CID 156745698
CID 156745698
1-(dimethylamino)hex-5-en-1-ol
CID 145136938
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
(5R,6R)-dec-1-ene-5,6-diol
CID 10844929
6-methoxy-2-methylhex-1-en-3-ol
CID 105110564
2-methylnon-1-ene-3,7-diol
CID 140997811
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol?
The IUPAC name of hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol (CID 161073978) is hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol.
What is the SMILES notation for hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol?
The canonical SMILES for hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol is C=CCCC(O)C(=C)C.C=CCCCC=C.
What is the InChIKey of hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol?
The InChIKey is UFAFTOJVUOYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C7H12/c1-4-5-6-8(9)7(2)3;1-3-5-7-6-4-2/h4,8-9H,1-2,5-6H2,3H3;3-4H,1-2,5-7H2.
What are the key properties of hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol?
hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol has a molecular weight of 222.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diene;2-methylhepta-1,6-dien-3-ol is sourced from PubChem (CID 161073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).